PC-Compounds ::= { { id { id cid 24761624 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { cl, s, s, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 26 }, aid2 { 25, 13, 14, 14, 12, 20, 37, 9, 9, 10, 12, 14, 21, 11, 27, 28, 17, 18, 13, 15, 16, 29, 19, 20, 22, 30, 23, 31, 21, 32, 24, 26, 25, 33, 25, 34, 26, 35, 36 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 2, lbottom 12, right 15, rtop 29, rbottom 16, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -52108, 10, -4 }, { -5845, 10, -4 }, { -34607, 10, -4 }, { 3161, 10, -4 }, { 33688, 10, -4 }, { 44932, 10, -4 }, { 3017, 10, -3 }, { -15598, 10, -4 }, { 3715, 10, -3 }, { -24944, 10, -4 }, { -31734, 10, -4 }, { -2309, 10, -4 }, { 4705, 10, -4 }, { -19563, 10, -4 }, { 1757, 10, -3 }, { 26721, 10, -4 }, { -43738, 10, -4 }, { -26028, 10, -4 }, { 27636, 10, -4 }, { 34384, 10, -4 }, { 36212, 10, -4 }, { -50035, 10, -4 }, { -32326, 10, -4 }, { 42962, 10, -4 }, { -44329, 10, -4 }, { 43874, 10, -4 }, { -32352, 10, -4 }, { -19314, 10, -4 }, { 2222, 10, -3 }, { -48658, 10, -4 }, { -16701, 10, -4 }, { 21575, 10, -4 }, { -59435, 10, -4 }, { -27769, 10, -4 }, { 48991, 10, -4 }, { 50661, 10, -4 }, { 39704, 10, -4 } }, y { { 38094, 10, -4 }, { -30741, 10, -4 }, { -33716, 10, -4 }, { -49, 10, -2 }, { -26126, 10, -4 }, { 34531, 10, -4 }, { 30466, 10, -4 }, { -17278, 10, -4 }, { 26729, 10, -4 }, { -12019, 10, -4 }, { 496, 10, -4 }, { -13034, 10, -4 }, { -20016, 10, -4 }, { -2672, 10, -3 }, { -18042, 10, -4 }, { -8859, 10, -4 }, { -332, 10, -4 }, { 12953, 10, -4 }, { 4381, 10, -4 }, { -13235, 10, -4 }, { 13247, 10, -4 }, { 11294, 10, -4 }, { 24579, 10, -4 }, { -437, 10, -3 }, { 23751, 10, -4 }, { 887, 10, -3 }, { -19548, 10, -4 }, { -9779, 10, -4 }, { -23467, 10, -4 }, { -9806, 10, -4 }, { 13767, 10, -4 }, { 76, 10, -2 }, { 10505, 10, -4 }, { 34218, 10, -4 }, { -7641, 10, -4 }, { 15494, 10, -4 }, { -27249, 10, -4 } }, z { { 5951, 10, -4 }, { 16455, 10, -4 }, { 8158, 10, -4 }, { -10137, 10, -4 }, { -11083, 10, -4 }, { 255, 10, -4 }, { 15986, 10, -4 }, { -3243, 10, -4 }, { 6253, 10, -4 }, { -13157, 10, -4 }, { -8394, 10, -4 }, { -281, 10, -3 }, { 8219, 10, -4 }, { 6156, 10, -4 }, { 11141, 10, -4 }, { 4111, 10, -4 }, { -1337, 10, -4 }, { -11011, 10, -4 }, { 84, 10, -2 }, { -6693, 10, -4 }, { 1886, 10, -4 }, { 3103, 10, -4 }, { -6572, 10, -4 }, { -13206, 10, -4 }, { 485, 10, -4 }, { -8916, 10, -4 }, { -16051, 10, -4 }, { -22312, 10, -4 }, { 1935, 10, -3 }, { 478, 10, -4 }, { -16523, 10, -4 }, { 16846, 10, -4 }, { 8505, 10, -4 }, { -8692, 10, -4 }, { -21637, 10, -4 }, { -14228, 10, -4 }, { -18642, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0179D51800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698728, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45754, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18188198905316961703", "10670039 82 18043253655309561084", "11405975 8 18334853918319894570", "11595378 159 17313374673299572627", "11720765 8 17772190796100113446", "12173636 292 18334008423774211311", "12633257 1 18115567319365315824", "12788726 201 17537455276337314391", "12925494 130 18048876300245495233", "13590594 115 16611681385429718579", "13878862 14 17537416450397806045", "13944108 23 17473265375355214069", "13965767 371 17459449101186674782", "14251757 17 18272370918453856256", "14251764 38 18267015236344405832", "14790565 3 18266181639211521261", "14848178 5 8790594893271272201", "14848178 96 18336537261620420549", "14955137 171 17610607627596321210", "15142526 21 18261956250427382337", "151778 21 18046340838845993635", "15238133 3 18338230445682668522", "15295992 7 18261115127705076370", "20465049 17 18050015397762950759", "20626108 58 10014996739626526455", "21133410 62 18194701280230797569", "21756936 100 18410289177623465071", "21859007 373 17911511323490525888", "21864079 5 18338504271037599801", "22182937 141 18408886260952427019", "23227448 37 18410291432565301679", "23557571 272 17970915685384660438", "23559900 14 18412262796948587254", "23845131 108 18114463337125257179", "2637199 183 18263366888806039790", "312425 83 17989487450331537678", "469060 322 16443621419665932263", "5081480 168 17700731447639971236", "5104073 3 18113611326718488746", "5252454 2 18041278768494254454", "57527585 21 18052807337064179212", "633830 44 18340197488885054335", "7288768 16 18040994081177373249", "7399639 24 18053945340315961866", "7808743 9 18041006188943381716" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5112, 10, -1 }, { 1135, 10, -2 }, { 486, 10, -2 }, { 135, 10, -2 }, { 161, 10, -2 }, { 125, 10, -2 }, { -5, 10, -2 }, { 1022, 10, -2 }, { 65, 10, -2 }, { 22, 10, -1 }, { -204, 10, -2 }, { -51, 10, -2 }, { -22, 10, -2 }, { 92, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1081422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 15, 7, 3, 10, 16, 12, 9, 13, 8, 5, 14, 2, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.44", "11 -0.14", "12 0.62", "13 0.12", "14 0.58", "15 -0.18", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.24", "20 0.08", "21 0.13", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "29 0.15", "3 -0.38", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.57", "5 -0.53", "6 -0.52", "7 -0.52", "8 -0.42", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 44, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "5 2 8 12 13 14 rings", "6 11 17 18 22 23 25 rings", "6 16 19 20 21 24 26 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }